DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Supplementary Information for DEDuCT version 1.0

S. No.	File description	File type	File size	Download
1	Supplementary Tables S1-S12 An excel file containing supplementary information for DEDuCT version 1.0	xls	3.37M

Batch Download for DEDuCT version 1.0

S. No.	File description	File type	File size
1	Names and Identifiers of EDCs List of 686 EDCs with their PubChem identifier, CAS Number, Name, IUPAC Name, SMILES, InChI and InChIKey.	csv	175K
2	Classification and Categorization of EDCs List of 686 EDCs with their Chemical Kingdom, Chemical Superclass, Chemical Class, Chemical Subclass, Broad category based on their Environmental Source and Sub-category based on their Environmental Source.	csv	138K
3	Literature evidence, Dosage Information, Endpoint and Systems-level endocrine-mediated perturbations of EDCs List of 686 EDCs with their Literature evidence, Study type, Dosage unit, Test/Effective dosage, Endocrine-mediated endpoints and Systems-level perturbations.	csv	1.6M
4	Physicochemical properties of EDCs List of 686 EDCs with their Physicochemical properties, namely, Molecular weight, Log P, TPSA, Hydrogen bond acceptors, Hydrogen bond donors, Carbon atoms, Heavy atoms, Heteroatoms, Chiral centers and Rotatable bonds.	csv	31K
5	Predicted ADMET properties of EDCs List of 686 EDCs with their predicted ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties.	csv	1.2M
6	Chemical Gene Interaction for EDCs List of 383 EDCs with their target genes along with their corresponding ToxCast assay component endpoint name obtained from ToxCast.	csv	562K
7	Predicted Molecular Descriptors for EDCs List of 686 EDCs with their predicted 1D, 2D and 3D Molecular descriptors computed using Padel, Pybel and RDkit.	csv	167M
8	2D structure of EDCs A single sdf file with 2-dimensional structure of 686 EDCs.	sdf	3.2M
9	3D structure of EDCs A single sdf file with 3-dimensional structure of 686 EDCs.	sdf	3.2M

DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.